logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06904518

 MMsINC code: MMs03895253
Type: Ionized
Formula: C17H30N5O2-
SMILES:   O=C(NC1[N-]CCCC1)C1NC(CCC1)C(=O)NC1NCCCC1
InChI:   InChI=1/C17H30N5O2/c23-16(21-14-8-1-3-10-18-14)12-6-5-7-13(20-12)17(24)22-15-9-2-4-11-19-15/h12-15,18,20H,1-11H2,(H,21,23)(H,22,24)/q-1/t12-,13+,14+,15+/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-17.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.46 g/mol  logS: -1.2848  SlogP: 0.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429731  Sterimol/B1: 2.51543  Sterimol/B2: 3.91224  Sterimol/B3: 4.09547
  Sterimol/B4: 7.76308  Sterimol/L: 17.2639 
 
 Surface and Volume Properties
  Accessible surface: 631.506  Positive charged surface: 498.511  Negative charged surface: 132.995  Volume: 338.625
  Hydrophobic surface: 511.393  Hydrophilic surface: 120.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03895252
PUBCHEM-ZINC06904518